5-{3-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 218541
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(c([nH]c(=O)[nH]c1=O)O)C1c2c(c3c([nH]2)cccc3)CC(N1)CC
• Canonical SMILES: CCC1NC(c2c(O)[nH]c(=O)[nH]c2=O)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C17H18N4O3/c1-2-8-7-10-9-5-3-4-6-11(9)19-13(10)14(18-8)12-15(22)20-17(24)21-16(12)23/h3-6,8,14,18-19H,2,7H2,1H3,(H3,20,21,22,23,24)
• InChIKey: KNPAHWXDSMOWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{3-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-1,3-dihydropyrimidine-2,4-dione

Database IDs

• PubChem SID: 164274451
• PubChem CID: 16408499

CALCULATED PROPERTIES

• Acid pKa: 6.365273
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): -0.43593276
• LogD (pH = 7.4): 0.35747027
• Log P: 0.3496305
• Molar Refractivity: 97.3109 cm^3
• Polarizability: 34.886253 Å^3
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds